N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane

C44H31Cl2F4N3O4 — CID 163665021

About N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane

N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane (PubChem CID 163665021) has the molecular formula C44H31Cl2F4N3O4 and a molecular weight of 812.65 g/mol. Its IUPAC name is N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane.

Molecular Properties

• Compound Name: N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane
• PubChem CID: 163665021
• Molecular Formula: C44H31Cl2F4N3O4
• Molecular Weight: 812.65 g/mol
• Exact Mass: 811.16
• IUPAC Name: N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane
• SMILES: C1CCOC1.Fc1ccc(-c2ccc(-c3nc4ccc(Cl)cc4o3)cc2)cc1.O=C(Nc1ccc(-c2ccc(-c3nc4ccc(Cl)cc4o3)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C21H12ClF3N2O2.C19H11ClFNO.C4H8O/c22-15-7-10-17-18(11-15)29-19(27-17)14-3-1-12(2-4-14)13-5-8-16(9-6-13)26-20(28)21(23,24)25;20-15-7-10-17-18(11-15)23-19(22-17)14-3-1-12(2-4-14)13-5-8-16(21)9-6-13;1-2-4-5-3-1/h1-11H,(H,26,28);1-11H;1-4H2
• InChIKey: IXQHLVSDESTTCZ-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.65
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane?

The IUPAC name of N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane (CID 163665021) is N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane.

What is the SMILES notation for N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane?

The canonical SMILES for N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane is C1CCOC1.Fc1ccc(-c2ccc(-c3nc4ccc(Cl)cc4o3)cc2)cc1.O=C(Nc1ccc(-c2ccc(-c3nc4ccc(Cl)cc4o3)cc2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane?

The InChIKey is IXQHLVSDESTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2.C19H11ClFNO.C4H8O/c22-15-7-10-17-18(11-15)29-19(27-17)14-3-1-12(2-4-14)13-5-8-16(9-6-13)26-20(28)21(23,24)25;20-15-7-10-17-18(11-15)23-19(22-17)14-3-1-12(2-4-14)13-5-8-16(21)9-6-13;1-2-4-5-3-1/h1-11H,(H,26,28);1-11H;1-4H2.

What are the key properties of N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane?

N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane has a molecular weight of 812.65 g/mol, XLogP of 13.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]phenyl]-2,2,2-trifluoroacetamide;6-chloro-2-[4-(4-fluorophenyl)phenyl]-1,3-benzoxazole;oxolane is sourced from PubChem (CID 163665021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).